ID: ALA2442759

Max Phase: Preclinical

Molecular Formula: C16H14N4

Molecular Weight: 262.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Cn2ccnc2)c2ccc3[nH]ccc3c2n1

Standard InChI:  InChI=1S/C16H14N4/c1-11-8-12(9-20-7-6-17-10-20)13-2-3-15-14(4-5-18-15)16(13)19-11/h2-8,10,18H,9H2,1H3

Standard InChI Key:  GERRNWFCANEYCL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 262.32

Molecular Weight (Monoisotopic): 262.1218

AlogP: 3.27

#Rotatable Bonds: 2

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.46

CX LogP: 2.19

CX LogD: 2.16

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -1.32

References

1. Ferlin MG, Carta D, Bortolozzi R, Ghodsi R, Chimento A, Pezzi V, Moro S, Hanke N, Hartmann RW, Basso G, Viola G..  (2013)  Design, synthesis, and structure-activity relationships of azolylmethylpyrroloquinolines as nonsteroidal aromatase inhibitors.,  56  (19): [PMID:24025069] [10.1021/jm400377z]

Source

Source(1):

• Scientific Literature